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Compound Detail

CHEMBL3329770

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COc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329770
Phase Preclinical
Structure Type MOL
InChI Key HUCXTWQGDIPUNL-MDZDMXLPSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
5.10
ALogP
6
HBA
1
HBD
74.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N3O4
MW 483.57
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 6.85
Ki 2 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 Ki 8.01 8.01 9.7 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 Ki 7.28 7.28 53.0 1
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 IC50 6.85 6.85 140.0 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial Ki = 9.7 nM 8.01 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial Ki = 53.0 nM 7.28 Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad... 25148392
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 140.0 nM 6.85 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial IC50 = 330.0 nM 6.48 Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad... 25148392

Literature References

PubMed DOI Target Context # Activities
25148392 10.1021/jm5009314 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 4
25148392 10.1021/jm5009314 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 2
25148392 10.1021/jm5009314 Unchecked 1
25148392 10.1021/jm5009314 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine